(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid

C11H21NO4S — CID 87312791

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
SMILESCCCN(C(=O)OC(C)(C)C)[C@H](CS)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-5-6-12(8(7-17)9(13)14)10(15)16-11(2,3)4/h8,17H,5-7H2,1-4H3,(H,13,14)/t8-/m1/s1
InChIKeyYOSHOWBEHLBCGP-MRVPVSSYSA-N
MW263.36 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid (PubChem CID 87312791) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
PubChem CID87312791
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
SMILESCCCN(C(=O)OC(C)(C)C)[C@H](CS)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-5-6-12(8(7-17)9(13)14)10(15)16-11(2,3)4/h8,17H,5-7H2,1-4H3,(H,13,14)/t8-/m1/s1
InChIKeyYOSHOWBEHLBCGP-MRVPVSSYSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
CID 87596753
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid
CID 88817374
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
CID 87312522
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
CID 170277244
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid (CID 87312791) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid is CCCN(C(=O)OC(C)(C)C)[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid?
The InChIKey is YOSHOWBEHLBCGP-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-5-6-12(8(7-17)9(13)14)10(15)16-11(2,3)4/h8,17H,5-7H2,1-4H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid has a molecular weight of 263.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87312791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).